6UAL

A Self-Assembling DNA Crystal Scaffold with Cavities Containing 3 Helical Turns per Edge

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	H 3
Unit cell lengths	179.251, 179.251, 48.138
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.978 - 4.514
R-factor	0.1993
Rwork	0.197
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.679
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	4.580
High resolution limit [Å]	4.514	12.160	4.514
Rmerge	0.098	0.077	0.777
Rmeas	0.104	0.082	0.833
Rpim	0.034	0.027	0.294
Number of reflections	3195	164	111
<I/σ(I)>	10.5
Completeness [%]	95.1	97	73
Redundancy	8.7	9.8	7.1
CC(1/2)	1.000	0.998	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M cacodylate pH 7.0, 20 mM MgCl2, 1mM spermine, 1.0 mM cobalt hexamine, 15% ethanol was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.